[Wien] Tr : inst-correct

[Peter Blaha]

case.inst looks ok, provided your AFM structure is such that 1st and 3rd atom are up,
and 2nd,4th are dn ....

k-points: testing ....

Am 01.12.2012 00:22, schrieb Mourad Karima:
>
> Dear All
> I'm studing a  8 atoms supercell of Antiferromgnetic ,all oxygen is nonmagnetic
> kgen in ferromagnetic is  1200 (47 point )
>   for antiferromgnetic, How many points needed taken
>
> case.inst
> Ce
> Xe 4
> 4, 3,1.0  N
> 4, 3,0.0  N
> 4,-4,0.0  N
> 4,-4,0.0  N
> 5, 2,1.0  N
> 5, 2,0.0  N
> 6,-1,1.0  N
> 6,-1,1.0  N
> Ce
> Xe 4
> 4, 3,1.0  N
> 4, 3,0.0  N
> 4,-4,0.0  N
> 4,-4,0.0  N
> 5, 2,1.0  N
> 5, 2,0.0  N
> 6,-1,1.0  N
> 6,-1,1.0  N
> Ce
> Xe 4
> 4, 3,1.0  N
> 4, 3,0.0  N
> 4,-4,0.0  N
> 4,-4,0.0  N
> 5, 2,1.0  N
> 5, 2,0.0  N
> 6,-1,1.0  N
> 6,-1,1.0  N
> Ce
> Xe 4
> 4, 3,1.0  N
> 4, 3,0.0  N
> 4,-4,0.0  N
> 4,-4,0.0  N
> 5, 2,1.0  N
> 5, 2,0.0 N
> 6,-1,1.0  N
> 6,-1,1.0  N
> O
> He 3
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0 N
> 2,-2,2.0  N
> 2,-2,0.0  N
> O
> He 3
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,2.0  N
> 2,-2,0.0  N
> O
> He 3
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,2.0  N
> 2,-2,0.0  N
> O
> He 3
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,2.0  N
> 2,-2,0.0  N
> ****
> ****         END of input (instgen_lapw)
>
> I changed  by
>
> Is this correct
> case.inst
> Ce
> Xe 4
> 4, 3,1.0  N
> 4, 3,0.0  N
> 4,-4,0.0  N
> 4,-4,0.0  N
> 5, 2,1.0  N
> 5, 2,0.0  N
> 6,-1,1.0  N
> 6,-1,1.0  N
> Ce
> Xe 4
> 4, 3,0.0  N
> 4, 3,1.0  N
> 4,-4,0.0  N
> 4,-4,0.0  N
> 5, 2,0.0  N
> 5, 2,1.0  N
> 6,-1,1.0  N
> 6,-1,1.0  N
> Ce
> Xe 4
> 4, 3,1.0  N
> 4, 3,0.0  N
> 4,-4,0.0  N
> 4,-4,0.0  N
> 5, 2,1.0  N
> 5, 2,0.0  N
> 6,-1,1.0  N
> 6,-1,1.0  N
> Ce
> Xe 4
> 4, 3,0.0  N
> 4, 3,1.0  N
> 4,-4,0.0  N
> 4,-4,0.0  N
> 5, 2,0.0  N
> 5, 2,1.0  N
> 6,-1,1.0  N
> 6,-1,1.0  N
> O
> He 3
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,1.0  N
> 2,-2,1.0  N
> O
> He 3
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,1.0  N
> 2,-2,1.0  N
> O
> He 3
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,1.0  N
> 2,-2,1.0  N
> O
> He 3
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0 N
> 2,-2,1.0  N
> 2,-2,1.0 N
> ****
> ****         END of input (instgen_lapw)
>
>
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------